Open eszter137 opened 4 years ago
Similarly with the lower limits: Query resulting 2 structures:
$ abcd summary -q "E_MP2_3b>0.09" -p E_MP2_3b
E_MP2_3b count: 2 min: 9.4391e-02 med: 2.5207e-01 max: 4.0975e-01 std: 1.5768e-01 var: 2.4863e-02
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 9.4391e-02, 0.1259)
0 [ 1.2593e-01, 0.1575)
0 [ 1.5746e-01, 0.1890)
0 [ 1.8900e-01, 0.2205)
0 [ 2.2054e-01, 0.2521)
0 [ 2.5207e-01, 0.2836)
0 [ 2.8361e-01, 0.3151)
0 [ 3.1514e-01, 0.3467)
0 [ 3.4668e-01, 0.3782)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 3.7822e-01, 0.4098)
Query resulting 1 structure:
$ abcd summary -q "E_MP2_3b>0.1" -p E_MP2_3b
E_MP2_3b count: 1 min: 4.0975e-01 med: 4.0975e-01 max: 4.0975e-01 std: 0.0000e+00 var: 0.0000e+00
0 [-9.0248e-02, 0.0098)
0 [ 9.7515e-03, 0.1098)
0 [ 1.0975e-01, 0.2098)
0 [ 2.0975e-01, 0.3098)
0 [ 3.0975e-01, 0.4098)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 4.0975e-01, 0.5098)
0 [ 5.0975e-01, 0.6098)
0 [ 6.0975e-01, 0.7098)
0 [ 7.0975e-01, 0.8098)
0 [ 8.0975e-01, 0.9098)
part of #84
When the query finds more than 1 structures, it prints a histogram that I'd expect; however, with only one structure it prints empty bins that are not consistent with the query (e.g. having larger distance than specified in the query below). Maybe the histogram could have the same upper limit as specified by the query or a smaller one. Query resulting 2 structures:
Query resulting 1 structure: